4-[N-(2,2,2-trifluoroethoxycarbonyl)anilino]butanoic acid

C13H14F3NO4 — CID 61170013

IUPAC4-[N-(2,2,2-trifluoroethoxycarbonyl)anilino]butanoic acid
SMILESO=C(O)CCCN(C(=O)OCC(F)(F)F)c1ccccc1
InChIInChI=1S/C13H14F3NO4/c14-13(15,16)9-21-12(20)17(8-4-7-11(18)19)10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,18,19)
InChIKeyRQLGJFDDWXWQHL-UHFFFAOYSA-N
MW305.25 g/mol
LogP3.06
Rot. Bonds6

About 4-[N-(2,2,2-trifluoroethoxycarbonyl)anilino]butanoic acid

4-[N-(2,2,2-trifluoroethoxycarbonyl)anilino]butanoic acid (PubChem CID 61170013) has the molecular formula C13H14F3NO4 and a molecular weight of 305.25 g/mol. Its IUPAC name is 4-[N-(2,2,2-trifluoroethoxycarbonyl)anilino]butanoic acid.

Molecular Properties

Compound Name4-[N-(2,2,2-trifluoroethoxycarbonyl)anilino]butanoic acid
PubChem CID61170013
Molecular FormulaC13H14F3NO4
Molecular Weight305.25 g/mol
Exact Mass305.09
IUPAC Name4-[N-(2,2,2-trifluoroethoxycarbonyl)anilino]butanoic acid
SMILESO=C(O)CCCN(C(=O)OCC(F)(F)F)c1ccccc1
InChIInChI=1S/C13H14F3NO4/c14-13(15,16)9-21-12(20)17(8-4-7-11(18)19)10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,18,19)
InChIKeyRQLGJFDDWXWQHL-UHFFFAOYSA-N
XLogP3.06
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.25
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[N-(2,2,2-trifluoroethoxycarbonyl)anilino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2,2-trifluoroethyl N-butyl-N-phenylcarbamate
CID 64586778
4-[N-(3-aminopropanoyl)anilino]butanoic acid
CID 61161462
5-[formyl(2,2,2-trifluoroethoxycarbonyl)amino]pentanoic acid
CID 101093757
N-(3-aminopropyl)-N-phenyl-2-(2,2,2-trifluoroethoxy)acetamide
CID 103205322
4-(N-[(2S)-2-aminobutanoyl]anilino)butanoic acid
CID 79022828
4-(N-(2-amino-2-cyclopropylpropanoyl)anilino)butanoic acid
CID 61159538
4-(N-(2-amino-4-methoxybutanoyl)anilino)butanoic acid
CID 62473233
9-(N-benzoylanilino)nonanoic acid
CID 10066664
2,2,2-trifluoroethyl N-methyl-N-(3-phenoxypropyl)carbamate
CID 65168993
4-[N-(2-aminopentanoyl)anilino]butanoic acid
CID 61162052
4-[N-(3-methylsulfanylpropanoyl)anilino]butanoic acid
CID 60657240
4-(N-chloroanilino)butanoic acid
CID 175293353

Frequently Asked Questions

What is the IUPAC name of 4-[N-(2,2,2-trifluoroethoxycarbonyl)anilino]butanoic acid?
The IUPAC name of 4-[N-(2,2,2-trifluoroethoxycarbonyl)anilino]butanoic acid (CID 61170013) is 4-[N-(2,2,2-trifluoroethoxycarbonyl)anilino]butanoic acid.
What is the SMILES notation for 4-[N-(2,2,2-trifluoroethoxycarbonyl)anilino]butanoic acid?
The canonical SMILES for 4-[N-(2,2,2-trifluoroethoxycarbonyl)anilino]butanoic acid is O=C(O)CCCN(C(=O)OCC(F)(F)F)c1ccccc1.
What is the InChIKey of 4-[N-(2,2,2-trifluoroethoxycarbonyl)anilino]butanoic acid?
The InChIKey is RQLGJFDDWXWQHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO4/c14-13(15,16)9-21-12(20)17(8-4-7-11(18)19)10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,18,19).
What are the key properties of 4-[N-(2,2,2-trifluoroethoxycarbonyl)anilino]butanoic acid?
4-[N-(2,2,2-trifluoroethoxycarbonyl)anilino]butanoic acid has a molecular weight of 305.25 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-(2,2,2-trifluoroethoxycarbonyl)anilino]butanoic acid is sourced from PubChem (CID 61170013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).